[(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate

C19H28N4O3 — CID 174710238

IUPAC[(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CN(CC(=O)N2CCc3cnccc32)CCN1OC(=O)C(C)(C)C
InChIInChI=1S/C19H28N4O3/c1-14-12-21(9-10-23(14)26-18(25)19(2,3)4)13-17(24)22-8-6-15-11-20-7-5-16(15)22/h5,7,11,14H,6,8-10,12-13H2,1-4H3/t14-/m1/s1
InChIKeyILTJRHAPMBAELD-CQSZACIVSA-N
MW360.46 g/mol
LogP1.48
Rot. Bonds3

About [(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate

[(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174710238) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174710238
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name[(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CN(CC(=O)N2CCc3cnccc32)CCN1OC(=O)C(C)(C)C
InChIInChI=1S/C19H28N4O3/c1-14-12-21(9-10-23(14)26-18(25)19(2,3)4)13-17(24)22-8-6-15-11-20-7-5-16(15)22/h5,7,11,14H,6,8-10,12-13H2,1-4H3/t14-/m1/s1
InChIKeyILTJRHAPMBAELD-CQSZACIVSA-N
XLogP1.48
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 11020412
1-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-hydroxypropan-1-one
CID 142479905
1-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)ethanone
CID 45086257
2,2-dicyclopropyl-1-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)ethanone
CID 75502685
1-(2,3-dihydroindol-1-yl)-2-[(2R)-2-(pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
CID 71062530
1-(2,3-dihydroindol-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 78790849
1-(2,3-dihydroindol-1-yl)-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
CID 39010181
tert-butyl (2R)-2-methyl-4-[2-oxo-2-(6-propan-2-yl-2,3-dihydroindol-1-yl)ethyl]piperazine-1-carboxylate
CID 86723982
1-(2,3-dihydroindol-1-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 63282171
1-(2,3-dihydroindol-1-yl)-2-[4-(3-methylcyclobutanecarbonyl)piperazin-1-yl]ethanone
CID 75361771
1-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-(4-propoxyphenyl)propan-1-one
CID 71994646
1-(2,3-dihydroindol-1-yl)-2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]ethanone
CID 99778930

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate (CID 174710238) is [(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate is C[C@@H]1CN(CC(=O)N2CCc3cnccc32)CCN1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ILTJRHAPMBAELD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-14-12-21(9-10-23(14)26-18(25)19(2,3)4)13-17(24)22-8-6-15-11-20-7-5-16(15)22/h5,7,11,14H,6,8-10,12-13H2,1-4H3/t14-/m1/s1.
What are the key properties of [(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate?
[(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 360.46 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174710238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).